CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199732 (2542726)

Formula C₂₄H₄₅NO

MW 363.63

InChIKey CYFXMHOXQRGRLF-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.43

logP 7.8637

PSA 29.1

MR 117.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.75849

PM7_Total_Energy_ev -4039.31064

PM7_Electronic_Energy_ev -40839.60525

PM7_Dipole_Debye 4.30895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev 1.084

PM7_COSMO_Area_square_ang 397.69

PM7_COSMO_Volue_cubic_ang 563.25

PM7_Electron_Affinity_ev -1.084

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 10.559

PM7_Global_Hardness_ev 5.2795

PM7_Global_Softness_ev 0.189411876124633

PM7_Chemical_Potential_ev -4.1955

PM7_Electronigativity_ev 4.1955

PM7_Back_Donation_Energy_ev -1.319875

PM7_Electrophilicity_ev 1.6670347807557533

OPENEYE_Name (~{Z})-~{N}-cyclohexyloctadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)NC1CCCCC1

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)NC1CCCCC1

InChI 1/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,23H,2-8,11-22H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,23H,2-8,11-22H2,1H3,(H,25,26)/b10-9-

AuxInfo 1/1/N:10,14,18,22,24,20,16,12,2,1,11,15,19,23,21,4,5,6,17,7,8,13,9,3,25,26/E:(17,18)(20,21)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s9;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-5.9417,10.4074,0;-5.6015,11.3477,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.2742,12.7524,0;-5.2974,9.6426,0;-4.6171,11.5233,0;-1.4316,5.0539,0;1.2897,12.5768,0;-4.6531,8.8778,0;-3.6326,11.6989,0;-2.0759,5.8187,0;.3053,12.4012,0;-4.0088,8.113,0;-2.6481,11.8745,0;-2.7202,6.5835,0;-.6792,12.2256,0;-3.3645,7.3482,0;-1.6637,12.0501,0;-1.1275,3.3488,0;.1971,4.4647,0;-6.4339,10.3196,0;-5.9237,11.7301,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.1864,13.2446,0;2.362,12.2602,0;2.7664,12.8402,0;-4.915,9.9647,0;-5.6798,9.3204,0;-4.7048,12.0155,0;-4.5293,11.0311,0;-1.0492,5.3761,0;-1.814,4.7318,0;1.3775,12.0846,0;1.2019,13.069,0;-5.0355,8.5557,0;-4.2707,9.1999,0;-3.7204,12.1911,0;-3.5448,11.2067,0;-1.6935,6.1408,0;-2.4583,5.4965,0;.3931,11.909,0;.2175,12.8935,0;-4.3912,7.7909,0;-3.6264,8.4352,0;-2.7359,12.3667,0;-2.5603,11.3822,0;-2.3378,6.9056,0;-3.1026,6.2613,0;-.5914,11.7334,0;-.767,12.7179,0;-3.7469,7.0261,0;-2.9821,7.6704,0;-1.7515,12.5423,0;-1.5759,11.5578,0;-1.6197,3.261,0;

Duplicates CHEMBL5199732

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199732.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199732.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199732.sdf

Formula	C₂₄H₄₅NO
MW	363.63
InChIKey	CYFXMHOXQRGRLF-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.43
logP	7.8637
PSA	29.1
MR	117.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.75849
PM7_Total_Energy_ev	-4039.31064
PM7_Electronic_Energy_ev	-40839.60525
PM7_Dipole_Debye	4.30895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	1.084
PM7_COSMO_Area_square_ang	397.69
PM7_COSMO_Volue_cubic_ang	563.25
PM7_Electron_Affinity_ev	-1.084
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	10.559
PM7_Global_Hardness_ev	5.2795
PM7_Global_Softness_ev	0.189411876124633
PM7_Chemical_Potential_ev	-4.1955
PM7_Electronigativity_ev	4.1955
PM7_Back_Donation_Energy_ev	-1.319875
PM7_Electrophilicity_ev	1.6670347807557533
OPENEYE_Name	(~{Z})-~{N}-cyclohexyloctadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)NC1CCCCC1
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)NC1CCCCC1
InChI	1/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,23H,2-8,11-22H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(26)25-23-20-17-16-18-21-23/h9-10,23H,2-8,11-22H2,1H3,(H,25,26)/b10-9-
AuxInfo	1/1/N:10,14,18,22,24,20,16,12,2,1,11,15,19,23,21,4,5,6,17,7,8,13,9,3,25,26/E:(17,18)(20,21)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3s9;d3;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:-5.9417,10.4074,0;-5.6015,11.3477,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.2742,12.7524,0;-5.2974,9.6426,0;-4.6171,11.5233,0;-1.4316,5.0539,0;1.2897,12.5768,0;-4.6531,8.8778,0;-3.6326,11.6989,0;-2.0759,5.8187,0;.3053,12.4012,0;-4.0088,8.113,0;-2.6481,11.8745,0;-2.7202,6.5835,0;-.6792,12.2256,0;-3.3645,7.3482,0;-1.6637,12.0501,0;-1.1275,3.3488,0;.1971,4.4647,0;-6.4339,10.3196,0;-5.9237,11.7301,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;2.1864,13.2446,0;2.362,12.2602,0;2.7664,12.8402,0;-4.915,9.9647,0;-5.6798,9.3204,0;-4.7048,12.0155,0;-4.5293,11.0311,0;-1.0492,5.3761,0;-1.814,4.7318,0;1.3775,12.0846,0;1.2019,13.069,0;-5.0355,8.5557,0;-4.2707,9.1999,0;-3.7204,12.1911,0;-3.5448,11.2067,0;-1.6935,6.1408,0;-2.4583,5.4965,0;.3931,11.909,0;.2175,12.8935,0;-4.3912,7.7909,0;-3.6264,8.4352,0;-2.7359,12.3667,0;-2.5603,11.3822,0;-2.3378,6.9056,0;-3.1026,6.2613,0;-.5914,11.7334,0;-.767,12.7179,0;-3.7469,7.0261,0;-2.9821,7.6704,0;-1.7515,12.5423,0;-1.5759,11.5578,0;-1.6197,3.261,0;
Duplicates	CHEMBL5199732
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199732.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199732.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199732.sdf